1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid

C12H11NO3 — CID 166000582

IUPAC1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C1c2ccccc2CN1C1(C(=O)O)CC1
InChIInChI=1S/C12H11NO3/c14-10-9-4-2-1-3-8(9)7-13(10)12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyBWWNMHGHEPCUIR-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.26
Rot. Bonds2

About 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid

1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 166000582) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
PubChem CID166000582
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C1c2ccccc2CN1C1(C(=O)O)CC1
InChIInChI=1S/C12H11NO3/c14-10-9-4-2-1-3-8(9)7-13(10)12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyBWWNMHGHEPCUIR-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid (CID 166000582) is 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid is O=C1c2ccccc2CN1C1(C(=O)O)CC1.
What is the InChIKey of 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is BWWNMHGHEPCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-10-9-4-2-1-3-8(9)7-13(10)12(5-6-12)11(15)16/h1-4H,5-7H2,(H,15,16).
What are the key properties of 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid?
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166000582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).